(βR)-3-Cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid

C16H20N2O4CAS 269726-83-2304.35 g/mol

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OONHOHON
Carboxylic acidNitrile

Properties

Molecular formula
C16H20N2O4
Molar mass
304.35 g/mol
Exact mass
304.1423 Da
logP
2.67Crippen estimate
Polar surface area
102.9 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
5
Stereocentres
Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
269726-83-2
SMILES
CC(C)(C)OC(O)=N[C@@H](CC(=O)O)Cc1cccc(C#N)c1
InChIKey
CYGNMSRSGBBZOE-CYBMUJFWSA-N
InChI
InChI=1S/C16H20N2O4/c1-16(2,3)22-15(21)18-13(9-14(19)20)8-11-5-4-6-12(7-11)10-17/h4-7,13H,8-9H2,1-3H3,(H,18,21)(H,19,20)/t13-/m1/s1

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Names and synonyms

1 names
  • Benzenebutanoic acid, 3-cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]-, (βR)-

Work with (βR)-3-Cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(βS)-3-Cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid270065-86-6Enantiomer

Similar compounds

(3R)-3-(((tert-Butoxy)carbonyl)amino)-4-phenylbutanoic acid101555-61-775 % similar (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-3-methylbenzenebutanoic acid270062-93-673 % similar (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-3-fluorobenzenebutanoic acid270596-51-573 % similar (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-naphthalenebutanoic acid219297-11-770 % similar 3-Cyano-N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanine131980-30-869 % similar Boc-D-phe(3-CN)-OH205445-56-369 % similar (βR)-3,4-Dichloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid269396-56-767 % similar (βS)-3,4-Dichloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid270063-51-967 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

N-tert-Butoxycarbonyl-L-tryptophan13139-14-5 1-(tert-Butoxycarbonyl)-L-tryptophan146645-63-8 (βR)-2-Cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid269726-80-9 (βR)-4-Cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid269726-86-5 (βS)-2-Cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid270065-83-3 (βS)-4-Cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid270065-89-9 tert-Butoxycarbonyl-D-tryptophan5241-64-5

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